(2S)-N-(2,4-difluorophenyl)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide

C32H35F2N5O6 — CID 46878668

About (2S)-N-(2,4-difluorophenyl)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide

(2S)-N-(2,4-difluorophenyl)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide (PubChem CID 46878668) has the molecular formula C32H35F2N5O6 and a molecular weight of 623.66 g/mol. Its IUPAC name is (2S)-N-(2,4-difluorophenyl)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-(2,4-difluorophenyl)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
• PubChem CID: 46878668
• Molecular Formula: C32H35F2N5O6
• Molecular Weight: 623.66 g/mol
• Exact Mass: 623.26
• IUPAC Name: (2S)-N-(2,4-difluorophenyl)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
• SMILES: NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CCc1ccccc1)C(=O)Nc1ccc(F)cc1F
• InChI: InChI=1S/C32H35F2N5O6/c33-22-12-13-24(23(34)18-22)37-30(43)25(14-15-28(35)41)38-31(44)26(17-21-9-5-2-6-10-21)39-32(45)27(19-40)36-29(42)16-11-20-7-3-1-4-8-20/h1-10,12-13,18,25-27,40H,11,14-17,19H2,(H2,35,41)(H,36,42)(H,37,43)(H,38,44)(H,39,45)/t25-,26-,27-/m0/s1
• InChIKey: NGLZYCMJRFWLNU-QKDODKLFSA-N
• XLogP: 1.49
• TPSA: 179.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.66
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,4-difluorophenyl)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-(2,4-difluorophenyl)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide (CID 46878668) is (2S)-N-(2,4-difluorophenyl)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-(2,4-difluorophenyl)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-(2,4-difluorophenyl)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide is NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CCc1ccccc1)C(=O)Nc1ccc(F)cc1F.

What is the InChIKey of (2S)-N-(2,4-difluorophenyl)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide?

The InChIKey is NGLZYCMJRFWLNU-QKDODKLFSA-N. The full InChI is InChI=1S/C32H35F2N5O6/c33-22-12-13-24(23(34)18-22)37-30(43)25(14-15-28(35)41)38-31(44)26(17-21-9-5-2-6-10-21)39-32(45)27(19-40)36-29(42)16-11-20-7-3-1-4-8-20/h1-10,12-13,18,25-27,40H,11,14-17,19H2,(H2,35,41)(H,36,42)(H,37,43)(H,38,44)(H,39,45)/t25-,26-,27-/m0/s1.

What are the key properties of (2S)-N-(2,4-difluorophenyl)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide?

(2S)-N-(2,4-difluorophenyl)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide has a molecular weight of 623.66 g/mol, XLogP of 1.49, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2,4-difluorophenyl)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide is sourced from PubChem (CID 46878668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).